GENERAL INFO
| Title: | Cyflumetofen_CONF83_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347595 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H24F3NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C27 | 1.336153 |
| F2 | C27 | 1.330550 |
| F3 | C27 | 1.338994 |
| O4 | C21 | 1.318251 |
| O4 | C28 | 1.427906 |
| O5 | C20 | 1.192472 |
| O6 | C21 | 1.196595 |
| O7 | C32 | 1.402713 |
| O7 | C31 | 1.396701 |
| N8 | C23 | 1.149309 |
| C9 | C10 | 1.523162 |
| C9 | C11 | 1.534773 |
| C9 | C13 | 1.534106 |
| C9 | C12 | 1.528139 |
| C10 | C16 | 1.396335 |
| C10 | C17 | 1.387905 |
| C11 | H34 | 1.090756 |
| C11 | H35 | 1.091841 |
| C11 | H33 | 1.090443 |
| C12 | H38 | 1.091419 |
| C12 | H37 | 1.090831 |
| C12 | H36 | 1.091187 |
| C13 | H41 | 1.090245 |
| C13 | H40 | 1.091717 |
| C13 | H39 | 1.090870 |
| C14 | C21 | 1.530762 |
| C14 | C15 | 1.526403 |
| C14 | C23 | 1.460164 |
| C14 | C20 | 1.571477 |
| C15 | C19 | 1.383390 |
| C15 | C18 | 1.392448 |
| C16 | C18 | 1.379265 |
| C16 | H42 | 1.082615 |
| C17 | C19 | 1.389727 |
| C17 | H43 | 1.080719 |
| C18 | H44 | 1.079890 |
| C19 | H45 | 1.081976 |
| C20 | C22 | 1.494765 |
| C22 | C25 | 1.390449 |
| C22 | C24 | 1.401648 |
| C24 | C27 | 1.509820 |
| C24 | C26 | 1.386868 |
| C25 | C29 | 1.385512 |
| C25 | H46 | 1.081178 |
| C26 | C30 | 1.387293 |
| C26 | H47 | 1.080247 |
| C28 | C31 | 1.521907 |
| C28 | H49 | 1.092133 |
| C28 | H48 | 1.089402 |
| C29 | C30 | 1.381282 |
| C29 | H50 | 1.080868 |
| C30 | H51 | 1.081522 |
| C31 | H53 | 1.101738 |
| C31 | H52 | 1.091139 |
| C32 | H55 | 1.095230 |
| C32 | H56 | 1.088827 |
| C32 | H54 | 1.097733 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33161018 | Eh |
| Nuclear Repulsion | 3420.52122972 | Eh |
| Electronic Energy | -5004.85283990 | Eh |
| One Electron Energy | -8971.03284902 | Eh |
| Two Electron Energy | 3966.18000912 | Eh |
| Potential Energy | -3162.29837861 | Eh |
| Kinetic Energy | 1577.96676843 | Eh |
| Virial Ratio | 2.00403357 | |
| Dispersion correction | -0.033486758 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.07625 | -36.69109 | -0.61483 |
| y | -26.33166 | 25.28502 | -1.04664 |
| z | -16.85664 | 15.11047 | -1.74617 |
| μ [Debye] | 5.40548 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33161018 | Eh |
| Final Single Point Energy | -1584.36509694 | |
| Nuclear Repulsion | 3420.52122972 | Eh |
| Dispersion correction | -0.033486758 | Eh |
Report data
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